2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole

C31H31ClN2O4 — CID 157387506

About 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole

2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole (PubChem CID 157387506) has the molecular formula C31H31ClN2O4 and a molecular weight of 531.05 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole
• PubChem CID: 157387506
• Molecular Formula: C31H31ClN2O4
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole
• SMILES: C[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(-c3ccc(-c4ccc(C5CCCCO5)cc4)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C31H31ClN2O4/c1-18-16-36-30-28(17-37-29(18)30)38-31-33-25-14-23(24(32)15-26(25)34-31)21-9-5-19(6-10-21)20-7-11-22(12-8-20)27-4-2-3-13-35-27/h5-12,14-15,18,27-30H,2-4,13,16-17H2,1H3,(H,33,34)/t18-,27?,28-,29-,30-/m1/s1
• InChIKey: LLDOQLNBIZGIPG-XBOVDTLBSA-N
• XLogP: 6.97
• TPSA: 65.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole?

The IUPAC name of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole (CID 157387506) is 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole.

What is the SMILES notation for 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole?

The canonical SMILES for 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole is C[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(-c3ccc(-c4ccc(C5CCCCO5)cc4)cc3)c(Cl)cc2[nH]1.

What is the InChIKey of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole?

The InChIKey is LLDOQLNBIZGIPG-XBOVDTLBSA-N. The full InChI is InChI=1S/C31H31ClN2O4/c1-18-16-36-30-28(17-37-29(18)30)38-31-33-25-14-23(24(32)15-26(25)34-31)21-9-5-19(6-10-21)20-7-11-22(12-8-20)27-4-2-3-13-35-27/h5-12,14-15,18,27-30H,2-4,13,16-17H2,1H3,(H,33,34)/t18-,27?,28-,29-,30-/m1/s1.

What are the key properties of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole?

2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole has a molecular weight of 531.05 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 157387506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).